GENERAL INFO

Title: 000180667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1073.16128159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4024 -0.1692 1.2263 1.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9892 -106.4034 -111.0265 5.2828 -2.5344 -5.0903

JOB |

Energies

Energy Value Units
SCF Done: -1073.16130380 Eh
Zero-point correction 0.321600 Eh
Thermal correction to Energy 0.340873 Eh
Thermal correction to Enthalpy 0.341817 Eh
Thermal correction to Gibbs Free Energy 0.267377 Eh
Sum of electronic and zero-point Energies -1072.839704 Eh
Sum of electronic and thermal Energies -1072.820431 Eh
Sum of electronic and thermal Enthalpies -1072.819487 Eh
Sum of electronic and thermal Free Energies -1072.893926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4199 0.1487 -1.2093 1.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1294 -106.5074 -111.6216 -6.0095 2.9980 -4.7879

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